1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine

C18H19N3O3 — CID 52994442

IUPAC1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESCOc1ccc(-c2noc(C(N)Cc3ccccc3)n2)cc1OC
InChIInChI=1S/C18H19N3O3/c1-22-15-9-8-13(11-16(15)23-2)17-20-18(24-21-17)14(19)10-12-6-4-3-5-7-12/h3-9,11,14H,10,19H2,1-2H3
InChIKeyXHOCKURLTQBLGK-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.00
Rot. Bonds6

About 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine

1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (PubChem CID 52994442) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
PubChem CID52994442
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESCOc1ccc(-c2noc(C(N)Cc3ccccc3)n2)cc1OC
InChIInChI=1S/C18H19N3O3/c1-22-15-9-8-13(11-16(15)23-2)17-20-18(24-21-17)14(19)10-12-6-4-3-5-7-12/h3-9,11,14H,10,19H2,1-2H3
InChIKeyXHOCKURLTQBLGK-UHFFFAOYSA-N
XLogP3.00
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 56770588
(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 93251327
(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 29052317
(1S)-2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 2512349
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43630163
(1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82626741
(1S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145066
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
(1S)-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145202
4-[5-[(1S)-1-aminopentyl]-1,2,4-oxadiazol-3-yl]-2-methoxyphenol
CID 136718542
3-(3,4-dimethoxyphenyl)-N-(1-hydroxy-3-phenylpropan-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 45370860
1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea
CID 83285449

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (CID 52994442) is 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine is COc1ccc(-c2noc(C(N)Cc3ccccc3)n2)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The InChIKey is XHOCKURLTQBLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-22-15-9-8-13(11-16(15)23-2)17-20-18(24-21-17)14(19)10-12-6-4-3-5-7-12/h3-9,11,14H,10,19H2,1-2H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine has a molecular weight of 325.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine is sourced from PubChem (CID 52994442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).